Reaction Hamiltonian and state-to-state description of chemical reactions

Conference · Thu Aug 01 00:00:00 EDT 1985

OSTI ID:5009100

Ruf, B A; Kresin, V Z; Lester, Jr, W A

A chemical reaction is treated as a quantum transition from reactants to products. A specific reaction Hamiltonian (in second quantization formalism) is introduced. The approach leads to Franck-Condon-like factor, and adiabatic method in the framework of the nuclear motion problems. The influence of reagent vibrational state on the product energy distribution has been studied following the reaction Hamiltonian method. Two different cases (fixed available energy and fixed translational energy) are distinguished. Results for several biomolecular reactions are presented. 40 refs., 5 figs.

• Research Organization: Lawrence Berkeley Lab., CA (USA)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5009100
• Report Number(s): LBL-20112; CONF-850859-1; ON: DE86002006
• Resource Relation: Conference: 5. international congress on quantum chemistry, Montreal, Canada, 19 Aug 1985
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
BROMINE CHLORIDES
MOLECULE-MOLECULE COLLISIONS
HYDROFLUORIC ACID
HYDROGEN
LITHIUM
CHEMICAL REACTION KINETICS
ENERGY TRANSFER
FRANCK-CONDON PRINCIPLE
HAMILTONIANS
QUANTUM MECHANICS
VIBRATIONAL STATES
ALKALI METALS
BROMINE COMPOUNDS
CHLORIDES
CHLORINE COMPOUNDS
COLLISIONS
ELEMENTS
ENERGY LEVELS
EXCITED STATES
HALIDES
HALOGEN COMPOUNDS
HYDROGEN COMPOUNDS
INORGANIC ACIDS
KINETICS
MATHEMATICAL OPERATORS
MECHANICS
METALS
MOLECULE COLLISIONS
NONMETALS
QUANTUM OPERATORS
REACTION KINETICS
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena